Berlin 2012 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 17: Poster Session

MM 17.17: Poster

Montag, 26. März 2012, 17:00–19:00, Poster B

Ab initio and kinetic Monte Carlo modelling of Fe-Cu-Ni-Mn alloys — •Stephen Hocker, Peter Binkele, Alejandro Mora, and Siegfried Schmauder — Institut für Materialprüfung, Werkstoffkunde und Festigkeitslehre (IMWF), Universität Stuttgart

Formation and growth of precipitates in thermally aged Fe-Cu-Ni-Mn alloys at temperatures above 573 K is investigated by kinetic Monte Carlo simulations. A thermally activated vacancy diffusion mechanism on a rigid bcc lattice is used to characterize the processes of nucleation and growth of Cu clusters. Important input parameters for the Monte Carlo simulations are mixing energies and vacancy formation energies. DFT based ab initio calculations are presented which provide these data. Monte Carlo simulations are performed with a thermodynamically based set of input parameters as well as with the ab initio based set of parameters. It is shown that the Monte Carlo results are very sensible regarding these input data. The influence of the Ni and Mn atoms in the precipitation of Cu rich clusters is analyzed for both simulation setups.